MMsINC Database Search


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MMsINC code: MMs02414407

Type: Ionized
Formula: C₁₀H₁₆NO₃-

SMILES:

O=C1NC(C(=O)[O-])C(C1)CCCCC

InChI:

InChI=1/C10H17NO3/c1-2-3-4-5-7-6-8(12)11-9(7)10(13)14/h7,9H,2-6H2,1H3,(H,11,12)(H,13,14)/p-1/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9358 kcal/mol

Physical Properties
Molecular Weight: 198.242 g/mol	logS: -2.51458	SlogP: -0.1787	Reactive groups: 0

Topological Properties
Globularity: 0.0974163	Sterimol/B1: 2.90323	Sterimol/B2: 3.71456	Sterimol/B3: 4.36514
Sterimol/B4: 4.38928	Sterimol/L: 12.424

Surface and Volume Properties
Accessible surface: 421.045	Positive charged surface: 275.157	Negative charged surface: 145.888	Volume: 196.625
Hydrophobic surface: 246.849	Hydrophilic surface: 174.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02414406
NCID-ZINC04897376